5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid

C15H11F3O4 — CID 175537346

IUPAC5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(OCc2ccccc2)c1F
InChIInChI=1S/C15H11F3O4/c16-13-11(14(19)20)6-10(22-15(17)18)7-12(13)21-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,19,20)
InChIKeyBRTZSHKTKFGFTR-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.70
Rot. Bonds6

About 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid

5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid (PubChem CID 175537346) has the molecular formula C15H11F3O4 and a molecular weight of 312.24 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid
PubChem CID175537346
Molecular FormulaC15H11F3O4
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(OCc2ccccc2)c1F
InChIInChI=1S/C15H11F3O4/c16-13-11(14(19)20)6-10(22-15(17)18)7-12(13)21-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,19,20)
InChIKeyBRTZSHKTKFGFTR-UHFFFAOYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650688
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
CID 67487058
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
2-[[4-(difluoromethoxy)phenyl]methoxy]-N-phenylbenzamide
CID 60558943
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
ethane;4-phenylmethoxyphthalic acid
CID 90802135

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid?
The IUPAC name of 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid (CID 175537346) is 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid?
The canonical SMILES for 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid is O=C(O)c1cc(OC(F)F)cc(OCc2ccccc2)c1F.
What is the InChIKey of 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid?
The InChIKey is BRTZSHKTKFGFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4/c16-13-11(14(19)20)6-10(22-15(17)18)7-12(13)21-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,19,20).
What are the key properties of 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid?
5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid has a molecular weight of 312.24 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-fluoro-3-phenylmethoxybenzoic acid is sourced from PubChem (CID 175537346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).